[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone

C31H34Cl2N4O4 — CID 163269114

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone (PubChem CID 163269114) has the molecular formula C31H34Cl2N4O4 and a molecular weight of 597.54 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone
• PubChem CID: 163269114
• Molecular Formula: C31H34Cl2N4O4
• Molecular Weight: 597.54 g/mol
• Exact Mass: 596.20
• IUPAC Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(C)C(O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C31H34Cl2N4O4/c1-19(2)41-26-17-24(40-4)13-14-25(26)30-34-28(20-5-9-22(32)10-6-20)29(21-7-11-23(33)12-8-21)37(30)31(39)36-16-15-35(3)27(38)18-36/h5-14,17,19,27-29,38H,15-16,18H2,1-4H3/t27?,28-,29+/m0/s1
• InChIKey: CQDNTCXHJGYJHB-CVWZLOPKSA-N
• XLogP: 6.02
• TPSA: 77.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone?

The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone (CID 163269114) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(C)C(O)C2)c(OC(C)C)c1.

What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone?

The InChIKey is CQDNTCXHJGYJHB-CVWZLOPKSA-N. The full InChI is InChI=1S/C31H34Cl2N4O4/c1-19(2)41-26-17-24(40-4)13-14-25(26)30-34-28(20-5-9-22(32)10-6-20)29(21-7-11-23(33)12-8-21)37(30)31(39)36-16-15-35(3)27(38)18-36/h5-14,17,19,27-29,38H,15-16,18H2,1-4H3/t27?,28-,29+/m0/s1.

What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone?

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone has a molecular weight of 597.54 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-(3-hydroxy-4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 163269114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).